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3,5-Dibenzyloxybenzaldehyde
CAS: 14615-72-6 | C21H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14615-72-6
Molecular Formula:
C21H18O3
Molecular Mass:
318.37 g/mol
Names and Synonyms:
3,5-Dibenzyloxybenzaldehyde
Benzaldehyde, 3,5-bis(phenylmethoxy)-
Benzaldehyde, 3,5-bis(benzyloxy)-
3,5-Bis(phenylmethoxy)benzaldehyde
3,5-Dibenzyloxybenzaldehyde
3,5-Bis(benzyloxy)benzaldehyde
Identifiers:
SMILES:
O=Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI:
InChI=1S/C21H18O3/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
Key Properties
Melting Point
80-80.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.37 g/mol | CAS Common Chemistry |
| 318.372 g/mol | RDKit | |
| 318.125594436 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(OCC=2C=CC=CC2)C=C(OCC=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O3/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHUAMRVJSRBRHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-80.5 °C | CAS Common Chemistry |
| Name | 3,5-Dibenzyloxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.657100000000003 | RDKit |
| Molar Refractivity | 93.37750000000003 | RDKit |
